N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C37H39N3O8S — CID 19314129

About N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314129) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314129
• Molecular Formula: C37H39N3O8S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C37H39N3O8S/c1-7-34(37(43)39-26-18-27(44-2)21-28(19-26)45-3)49-29-15-11-14-25(20-29)38-36(42)30(40-35(41)23-12-9-8-10-13-23)16-24-17-32(47-5)33(48-6)22-31(24)46-4/h8-22,34H,7H2,1-6H3,(H,38,42)(H,39,43)(H,40,41)/b30-16+
• InChIKey: XREZZDUFOZFRHU-OKCVXOCRSA-N
• XLogP: 6.65
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314129) is N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(OC)cc(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is XREZZDUFOZFRHU-OKCVXOCRSA-N. The full InChI is InChI=1S/C37H39N3O8S/c1-7-34(37(43)39-26-18-27(44-2)21-28(19-26)45-3)49-29-15-11-14-25(20-29)38-36(42)30(40-35(41)23-12-9-8-10-13-23)16-24-17-32(47-5)33(48-6)22-31(24)46-4/h8-22,34H,7H2,1-6H3,(H,38,42)(H,39,43)(H,40,41)/b30-16+.

What are the key properties of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 685.80 g/mol, XLogP of 6.65, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).